GENERAL INFO

Title: 000009840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.995188660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.8388 -0.0004 0.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6667 -62.3669 -57.5397 0.0094 19.3726 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -619.995196575 Eh
Zero-point correction 0.132693 Eh
Thermal correction to Energy 0.142957 Eh
Thermal correction to Enthalpy 0.143901 Eh
Thermal correction to Gibbs Free Energy 0.094029 Eh
Sum of electronic and zero-point Energies -619.862504 Eh
Sum of electronic and thermal Energies -619.852239 Eh
Sum of electronic and thermal Enthalpies -619.851295 Eh
Sum of electronic and thermal Free Energies -619.901168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.8388 -0.0001 0.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3282 -62.4890 -55.8787 0.0012 19.6794 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License